[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate

C25H21N3O3S — CID 90890789

IUPAC[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(COC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c26-21-13-12-19(23-7-4-14-32-23)15-22(21)28-24(29)18-10-8-17(9-11-18)16-31-25(30)27-20-5-2-1-3-6-20/h1-15H,16,26H2,(H,27,30)(H,28,29)
InChIKeyPHRICUHYPUWWNQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP6.00
Rot. Bonds6

About [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate

[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate (PubChem CID 90890789) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
PubChem CID90890789
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(COC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c26-21-13-12-19(23-7-4-14-32-23)15-22(21)28-24(29)18-10-8-17(9-11-18)16-31-25(30)27-20-5-2-1-3-6-20/h1-15H,16,26H2,(H,27,30)(H,28,29)
InChIKeyPHRICUHYPUWWNQ-UHFFFAOYSA-N
XLogP6.00
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
CID 88928300
CID 88928300
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
CID 88928326
CID 88928326
N-(2-amino-5-thiophen-2-ylphenyl)-4-(phenylsulfonimidoyl)benzamide
CID 168792402
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236
[2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]phenyl]-hydroxy-oxophosphanium
CID 68999115
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy-(4-fluorophenyl)-oxophosphanium
CID 69091409
2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide
CID 67279472
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide
CID 69039696
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate?
The IUPAC name of [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate (CID 90890789) is [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate.
What is the SMILES notation for [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate?
The canonical SMILES for [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(COC(=O)Nc2ccccc2)cc1.
What is the InChIKey of [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate?
The InChIKey is PHRICUHYPUWWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c26-21-13-12-19(23-7-4-14-32-23)15-22(21)28-24(29)18-10-8-17(9-11-18)16-31-25(30)27-20-5-2-1-3-6-20/h1-15H,16,26H2,(H,27,30)(H,28,29).
What are the key properties of [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate?
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate has a molecular weight of 443.53 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate is sourced from PubChem (CID 90890789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).